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At least 451 records · Page 25

Diverse magnetic phase diagram and anomalous Hall effect in antiferromagnetic LuMn 6⁢ Sn 6

The interactions between conduction electrons and magnetism can significantly enhance the Hall signal, a phenomenon known as the anomalous Hall effect (AHE). While the AHE is generally not expected in antiferromagnets, a large AHE is observed in certain antiferromagnets with noncollinear spin textures and nonvanishing Berry curvature. In this work, we present a rich temperature and magnetic phase diagram with eight distinct magnetic phases for the antiferromagnetic kagome compound LuMn 6 Sn 6 . The Hall effect analysis in LuMn 6 Sn 6 reveals both intriguing physical phenomena and methodological challenges. In the coplanar canted antiferromagnetic phase, we observe an AHE, which likely originates from the intrinsic effects. At low temperatures, upon entering the ferromagnetic phase, the AHE sharply increases and exceeds the conventional limits expected from intrinsic mechanisms. We also demonstrate the limitations of standard experimental methods in extracting the topological contribution to the Hall effect data. In particular, we show that accounting for magnetoresistance anisotropy helps reduce spurious contribution that can mimic topological Hall signals, although it does not fully resolve it. Furthermore, these shortcomings in current approaches in partitioning the Hall response necessitate new tools to interpret transport results in complex magnetic materials such as LuMn 6 Sn 6 .

Anomalous Hall effect↗

Magnetic dilution effect and topological phase transitions in (Mn 1- x Pb x )Bi 2 Te 4

We report, as the first intrinsic antiferromagnetic topological insulator, MnBi 2 Te 4 has provided a material platform to realize various emergent phenomena arising from the interplay of magnetism and band topology. Here, by investigating (Mn 1-x Pb x )Bi 2 Te 4 (0 ≤ x ≤ 0.82) single crystals via the x-ray, electrical transport, magnetometry and neutron measurements, chemical analysis, external pressure, and first-principles calculations, we reveal the magnetic dilution effect on the magnetism and band topology in MnBi 2 Te 4 . With increasing x, both lattice parameters a and c expand linearly by around 2%. All samples undergo the paramagnetic to A-type antiferromagnetic transition with the Néel temperature decreasing lineally from 24 K at x = 0 to 2 K at x = 0.82. Our neutron data refinement of the x = 0.37 sample indicates that the ordered moment is 4.3(1)μ B /Mn at 4.85 K and the amount of the Mn Bi antisites is negligible within the error bars. Isothermal magnetization data reveal a slight decrease of the interlayer plane-plane antiferromagnetic exchange interaction and a monotonic decrease of the magnetic anisotropy due to diluting magnetic ions and enlarging the unit cell. For x = 0.37, the application of external pressures enhances the interlayer antiferromagnetic coupling, boosting the Néel temperature at a rate of 1.4 K/GPa and the saturation field at a rate of 1.8 T/GPa. Furthermore, our first-principles calculations reveal that the band inversion in the two end materials, MnBi 2 Te 4 and PbBi 2 Te 4 , occurs at the Γ and Z point, respectively, while two gapless points appear at x = 0.44 and x = 0.66, suggesting possible topological phase transitions with doping.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Charge densities in actinide compounds: strategies for data reduction and model building

The data quality requirements for charge density studies on actinide compounds are extreme. Important steps in data collection and reduction required to obtain such data are summarized and evaluated. The steps involved in building an augmented Hansen–Coppens multipole model for an actinide pseudo-atom are provided. The number and choice of radial functions, in particular the definition of the core, valence and pseudo-valence terms are discussed. The conclusions in this paper are based on a re-examination and improvement of a previously reported study on [PPh 4 ][UF 6 ]. Topological analysis of the total electron density shows remarkable agreement between experiment and theory; however, there are significant differences in the Laplacian distribution close to the uranium atoms which may be due to the effective core potential employed for the theoretical calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Visualization of 2-D and 3-D Tensor Fields

In previous work we have developed a novel approach to visualizing second order symmetric 2-D tensor fields based on degenerate point analysis. At degenerate points the eigenvalues are either zero or equal to each other, and the hyperstreamlines about these points give rise to trisector or wedge points. These singularities and their connecting hyperstreamlines determine the topology of the tensor field. In this study we are developing new methods for analyzing and displaying 3-D tensor fields. This problem is considerably more difficult than the 2-D one, as the richness of the data set is much larger. Here we report on our progress and a novel method to find, analyze and display 3-D degenerate points. First we discuss the theory, then an application involving a 3-D tensor field, the Boussinesq problem with two forces.

Hesselink, Lambertus↗

Cd(II)-coordination polymers based on tetracarboxylic acid and diverse bis(imidazole) ligands: Synthesis, structural diversity and photoluminescence properties

Three new Cd(II)-coordination polymers, namely, ([Cd{sub 2}(μ{sub 6}-ao{sub 2}btc)(μ-1,5-bipe){sub 2}]·2H{sub 2}O){sub n} (1), ([Cd{sub 2}(μ{sub 6}-ao{sub 2}btc)(μ-1,4-bix){sub 2}]{sub n}·2DMF) (2) and ([Cd{sub 2}(μ{sub 8}-abtc)(μ-1,4-betix)]·DMF·H{sub 2}O){sub n} (3) (ao{sub 2}btc=di-oxygenated form of 3,3′,5,5′-azobenzenetetracarboxylate, 1,5-bipe: 1,5-bis(imidazol-1yl)pentane, 1,4-bix=1,4-bis(imidazol-1ylmethyl)benzene, 1,4-betix=1,4-bis(2-ethylimidazol-1ylmethyl)benzene) were synthesized with 3,3′,5,5′-azobenzenetetracarboxylic acid and flexible, semi-flexible and semi-flexible substituted bis(imidazole) linkers. They were characterized by IR spectroscopy, elemental analysis, single-crystal X-ray diffraction, powder X-ray diffractions (PXRD) and thermal analyses (TG/DTA). Complexes 1–3 exhibited structural diversities depending on flexible, semi-flexible and semi-flexible substituted bis(imidazole) ligands. Complex 1 was 2D structure with 3,6L18 topology. Complex 2 had a 3D pillar-layered framework with the rare sqc27 topology. When semi-flexible substituted bis(imidazole) linker was used, 3D framework of complex 3 was obtained with the paddlewheel Cd{sub 2}(CO{sub 2}){sub 4}-type binuclear SBU. Moreover, thermal and photoluminescence properties of the complexes were determined in detailed. - Graphical abstract: In this study, three novel Cd(II)-coordination polymers were synthesized with 3,3′,5,5′-azobenzenetetracarboxylic acid and flexible, semi-flexible and semi-flexible substituted bis(imidazole) linkers. They were characterized by IR spectroscopy, elemental analysis, single-crystal X-ray diffraction, powder X-ray diffractions (PXRD) and thermal analyses (TG/DTA). Complexes 1–3 exhibited structural diversities depending on flexible, semi-flexible and semi-flexible substituted bis(imidazole) ligands. Complex 1 was 2D structure with 3,6L18 topology. Complex 2 had a 3D pillar-layered framework with the rare sqc27 topology. When semi-flexible substituted bis(imidazole) linker was used, 3D framework of complex 3 was obtained with the paddlewheel Cd{sub 2}(CO{sub 2}){sub 4}-type binuclear SBU. - Highlights: • Three new Cd(II)-coordination polymers with azobenzenetetracarboxylic acid and diverse bis(imidazole) linkers. • Complex 1 is 2D structure with 3,6L18 topology. • 3D pillar-layered framework of 2 with the rare sqc27 topology. • 3D framework of 3 with the paddlewheel Cd{sub 2}(CO{sub 2}){sub 4}-type SBU.

36 MATERIALS SCIENCE↗

Synthesis, Structure, and Metalation of Two New Highly Porous Zirconium Metal-Organic Frameworks

Three new metal-organic frameworks [MOF-525, Zr 6 O 4 (OH) 4 (TCPP-H 2 ) 3 ; MOF-535, Zr 6 O 4 (OH) 4 (XF) 3 ; MOF-545, Zr 6 O 8 (H 2 O) 8 (TCPP-H 2 ) 2 , where porphyrin H 4 -TCPP-H 2 = (C 48 H 24 O 8 N 4 ) and cruciform H 4 -XF = (C 42 O 8 H 22 )] based on two new topologies, ftw and csq, have been synthesized and structurally characterized. MOF-525 and -535 are composed of Zr 6 O 4 (OH) 4 cuboctahedral units linked by either porphyrin (MOF-525) or cruciform (MOF-535). Another zirconium-containing unit, Zr 6 O 8 (H 2 O) 8 , is linked by porphyrin to give the MOF-545 structure. The structure of MOF-525 was obtained by analysis of powder X-ray diffraction data. The structures of MOF-535 and -545 were resolved from synchrotron single-crystal data. MOF-525, -535, and -545 have Brunauer-Emmett-Teller surface areas of 2620, 1120, and 2260 m 2 /g, respectively. In addition to their large surface areas, both porphyrin-containing MOFs are exceptionally chemically stable, maintaining their structures under aqueous and organic conditions. MOF-525 and -545 were metalated with iron(III) and copper(II) to yield the metalated analogues without losing their high surface area and chemical stability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Search for neutrinoless β-plus-EC decay of 120 Te with CUORE

The Cryogenic Underground Observatory for Rare Events (CUORE) is a large-scale cryogenic experiment searching for neutrinoless double-beta decay (0νββ) in 130 Te. The CUORE detector is made of natural tellurium, providing the possibility of rare event searches on isotopes other than 130 Te. In this work we describe a search for neutrinoless positron-emitting electron capture (β + EC ) decay in 120 Te with a total TeO 2 exposure of 355.7 kg yr, corresponding to 0.2405 kg yr of 120 Te. Albeit 0νββ with two final-state electrons represents the most promising channel, the emission of a positron and two 511-keV γ 's make 0νβ + EC decay signature extremely clear. To fully exploit the potential offered by the detector modularity we include events with different topology and perform a simultaneous fit of five selected signal signatures. Using blinded data we extract a median exclusion sensitivity of 3.4 × 10 22 yr at 90% credibility interval (C.I.). After unblinding we find no evidence of 0νβ + EC signal and set a 90% C.I. Bayesian lower limit of 2.9 × 10 22 yr on 120 Te half-life. This result improves by an order of magnitude the existing limit from the combined analysis of CUORE-0 and Cuoricino.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Topology Optimization for Nonlinear Transient Applications Using a Minimally Invasive Approach (LDRD Final Report)

The purpose of this project was to devise, implement, and demonstrate a method that can use Sandia's existing analysis codes (e.g., Sierra, Alegra, the CTH hydro code) with minimal modification to generate objective function gradients for optimization-based design in transient, non-linear, coupled-physics applications. The approach uses a Moving Least Squares representation of the geometry to substantially reduce the number of geometric degrees of freedom. A Multiple-Program Multiple-Data computing model is then used to compute objective gradients via finite differencing. Details of the formulation and implementation are provided, and example applications are presented that show effectiveness and scalability of the approach.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Metal-organic frameworks based on magnesium(II): adsorption and luminescence properties

Two new metal-organic frameworks based on magnesium(II) ions, [Mg{sub 4}(bdc){sub 3}(dma){sub 6}(NO{sub 3}){sub 2}]•DMA (1; bdc is 1,4-benzenedicarboxylate; dma, DMA is N,N-dimethylacetamide) and [Mg{sub 3}(bpdc){sub 3}(nmp){sub 4}] (2; bpdc is 4,4´-biphenyldicarboxylate; nmp is N-methylpyrrolidone), were synthesized in DMA or NMP, respectively. According to the single-crystal X-ray diffraction data, compound 1 is built of binuclear carboxylate units {Mg_2(O_2CR)_3}, which were previously not observed in metal-organic frameworks. Compound 2 is based on trinuclear carb oxylate units {Mg_3(O_2CR)_6}. Compound 1 has a layered structure (hcb topology), whereas compound 2 has a distorted three-dimensional cubic structure (pcu topology). The phase purity and chemical identity of the compounds were confirmed by IR spectroscopy, thermogravimetry, elemental analysis, and powder X-ray diffraction. Photoluminescence properties of both compounds are indicative of intraligand charge-transfer transitions of one (for 1) or two (for 2) types. Textural characteristics of an activated sample of 1 were measured by nitrogen and hydrogen adsorption at 77 K and by carbon dioxide adsorption at 195 K.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Frozen-Flux Modelling for Epochs 1915 and 1980

The frozen-flux hypothesis for the Earth's liquid core assumes that convective terms dominate diffusive terms in the induction equation governing the behaviour of the magnetic field at the surface of the core. While highly plausible on the basis of estimates of physical parameters, the hypothesis has been questioned. To study this hypothesis, we improve the method which tests the consistency of magnetic observations with the hypothesis by constructing simple, flux-conserving core-field models fitting the data at pairs of epochs. We introduce a new approach that fixes the patch configurations at each of the two epochs before inversion, so that each configuration is consistent with its respective data set but possesses the same patch topology. We expand upon the inversion algorithm, using quadratic programming to maintain the proper flux sign within patches; the modelling calculations are also extended to include data types that depend non-linearly on the model. Every test of a hypothesis depends on the characterization of the observational uncertainties; we undertake a thorough review of this question. For main-field models, the primary source of uncertainty comes from the crustal field. We base our analysis on statistical models of the crustal magnetization, adjusted to bring it into better conformity with our data set. The noise model permits us to take into account the correlations between the measurements and requires that a different weighting be given to horizontal and vertical components. It also indicates that the observations should be fit more closely than has been the practice heretofore. We apply the revised method to Magsat data from 1980 and survey and observatory data from 1915.5, two data sets believed to be particularly difficult to reconcile with the frozen-flux hypothesis. We compute a pair of simple, flux-conserving models that fit the averaged data from each epoch. We therefore conclude that present knowledge of the geomagnetic fields of 1980 and 1915.5 is consistent with the frozen-flux hypothesis.

OBrien, Michael S.↗

Computing and visualizing time-varying merge trees for high-dimensional data

We introduce a new method that identifies and tracks features in arbitrary dimensions using the merge tree -- a structure for identifying topological features based on thresholding in scalar fields. This method analyzes the evolution of features of the function by tracking changes in the merge tree and relates features by matching subtrees between consecutive time steps. Using the time-varying merge tree, we present a structural visualization of the changing function that illustrates both features and their temporal evolution. We demonstrate the utility of our approach by applying it to temporal cluster analysis of high-dimensional point clouds.

97 MATHEMATICS AND COMPUTING↗

On the Effect of Sphere-Overlap on Super Coarse-Grained Models of Protein Assemblies

Ion mobility mass spectrometry (IM/MS) can provide structural information on intact protein complexes. Such data, including connectivity and collision cross sections (CCS) of assemblies’ subunits, can in turn be used as a guide to produce representative super coarse-grained models. These models are constituted by ensembles of overlapping spheres, each representing a protein subunit. A model is considered plausible if the CCS and sphere-overlap levels of its subunits fall within predetermined confidence intervals. While the first is determined by experimental error, the latter is based on a statistical analysis on a range of protein dimers. Here, we first propose a new expression to describe the overlap between two spheres. Then we analyze the effect of specific overlap cutoff choices on the precision and accuracy of super coarse-grained models. Finally, we propose a method to determine overlap cutoff levels on a per-case scenario, based on collected CCS data, and show that it can be applied to the characterization of the assembly topology of symmetrical homo-multimers. .

74 ATOMIC AND MOLECULAR PHYSICS↗

A Data Processing Pipeline for Adversarial Socio-Technical Network Analysis

With the rapid adoption of emerging technologies, there is a need to catalog and model sociotechnical interdependencies that have been historically used to influence the operation of Critical Infrastructure networks including the impacts of mergers and acquisitions, hostile takeovers, and foreign investment. Our research intends to address this need with two primary contributions. First, we have developed a data curation and processing pipeline to generate sociotechnical networks extracted from a variety of data sources including SEC filings and infrastructure asset databases. The pipeline, implemented in Apache Airflow, extracts and normalizes the representation of entities and relations, specified within ontologies. Our intent is to provide an extensible, machine-actionable approach to quickly communicate such models, reproduce previous results, and adapt them to new, unanticipated situations. Second, networks produced by our pipeline enable the development of graph-theoretic metrics that consider the properties of network components in addition to its topology. Metadata associated with network components---whether semantic, temporal, or geospatial---affects the alignment of generated networks with assumptions underlying complexity metrics. Validation of generated networks relative to component types defined by an ontology, may allow the research community to adapt metrics to the semantics of the domains being studied. Generated networks may be processed as knowledge, dynamic, or spatial graphs and enables a variety of analyses including automated reasoning and measures of network complexity. Automated reasoning views extracted entities and relations as a knowledge graph; this enables application of inference rules that represent historically-attested adversarial business methods and applies that behavior to a specific geographic context. Measures of network complexity, including degree distribution, reachability analyses, temporal analysis, and community detection can be adapted to indicate adversarial organizational influence.

97 MATHEMATICS AND COMPUTING↗

Comparative Analysis of Inter-Area Oscillations in the US Eastern and Western Interconnections

This paper presents a comparative analysis of interarea oscillations in the US Eastern and Western Interconnections using frequency disturbance data collected from the advanced wide-area Frequency Monitoring Network (FNET/GridEye), enabling us to investigate and compare the oscillation characteristics of both regions. The study analyzes the statistical data from the two interconnections, including total oscillation events, average dominant frequencies, damping ratios, and maximum amplitudes. We also explore the impact of seasonal and daily variations on oscillation occurrences and the influence of different grid topologies and operational practices. The results provide insights into both interconnections' stability and control characteristics, offering valuable information for power system operators to enhance grid stability and oscillation suppression measures.

Fu, Hao [University of Tennessee, Knoxville (UTK)]↗

On the use of graph search techniques for the analysis of extreme-scale combustion simulation data

With the continuous increase in high performance computing capabilities, simulations are becoming ever larger and more complex, using bigger domains, tracking more variables, and producing more time steps. This increase in the ranges of spatial and temporal simulation scales results in data that presents significant challenges to as well as new opportunities for the visualization and data analysis community. For example, highly-localized, intermittent events (such as the formation of ignition kernels in turbulent combustion) may be caused by interactions between multiple variables across a series of time steps, making both their definition and their extraction difficult, particularly at scale. This paper introduces an intuitive framework to support the identification, characterization, and tracking of such complex, multivariate, temporally evolving events in large-scale simulations. In a pre-processing step, we use topological techniques to create a hierarchical family of feature definitions for each variable of interest. Subsequently, we select a particular set of features for analysis and, using overlap-based metrics, we generate an attributed relational graph (ARG) capturing the relationships between different variables both within one and across multiple time steps. Finally, we leverage subgraph-isomorphism search heuristics to identify patterns in the ARG that characterize interesting events. We demonstrate the power of this approach by analyzing a large-scale turbulent combustion simulation.

McLendon, W. C.↗

SIRIUS: Enabling Progressive Data Exploration for Extreme-Scale Scientific Data

Scientific simulations on high performance computing (HPC) platforms generate large quantities of data. To bridge the widening gap between compute and I/O, and enable data to be more efficiently stored and analyzed, simulation outputs need to be refactored, reduced, and appropriately mapped to storage tiers. However, a systematic solution to support these steps has been lacking in the current HPC software ecosystem. To that end, this paper develops SIRIUS, a progressive JPEG-like data management scheme for storing and analyzing big scientific data. It co-designs data decimation, compression, and data storage, taking the hardware characteristics of each storage tier into considerations. With reasonably low overhead, our approach refactors simulation data, using either topological or uniform decimation, into a much smaller, reduced-accuracy base dataset, and a series of deltas that is used to augment the accuracy if needed. The base dataset and deltas are compressed and written to multiple storage tiers. Data saved on different tiers can then be selectively retrieved to restore the level of accuracy that satisfies data analytics. Thus, SIRIUS provides a paradigm shift towards elastic data analytics and enables end users to make trade-offs between analysis speed and accuracy on-the-fly. This paper further develops algorithms to preserve statistics for data decimation, a common requirement for reducing data. Here, we assess the impact of SIRIUS on unstructured triangular meshes, a pervasive data model used in scientific simulations. In particular, we evaluate two realistic use cases: the blob detection in fusion and high-pressure area extraction in computational fluid dynamics.

97 MATHEMATICS AND COMPUTING↗

Multispectral data acquisition and classification - Statistical models for system design

In this paper we relate the statistical processes that are involved in multispectral data acquisition and classification to a simple radiometric model of the earth surface and atmosphere. If generalized, these formulations could provide an analytical link between the steadily improving models of our environment and the performance characteristics of rapidly advancing device technology. This link is needed to bring system analysis tools to the task of optimizing remote sensing and (real-time) signal processing systems as a function of target and atmospheric properties, remote sensor spectral bands and system topology (e.g., image-plane processing), radiometric sensitivity and calibration accuracy, compensation for imaging conditions (e.g., atmospheric effects), and classification rates and errors.

Huck, F. O.↗

A 2 1/2-dimensional magnetic field model of plasmoids

The traditional 2D picture of plasmoid formation predicts the creation of closed loops, field lines closed on themselves, which are called magnetic islands. Examination of plasmoid formation in three dimensions led Hughes and Sibeck (1987) to the conclusion that a flux rope is formed instead of a magnetic island. A 2 1/2-dimensional flux rope model is here used to study the magnetic topology of plasmoids and examine the ability to distinguish between the two models using magnetometer data from a single satellite pass. Spacecraft data is simulated by sampling the magnetic field along a path through the model. The principal axis directions are strongly dependent on the path of a satellite through the structure. ISEE 3 magnetic field observations of plasmoids can be reproduced using a model of a flux rope with a significant axial component. It appears that principal axis analysis of magnetometer data of a single satellite pass is insufficient to differentiate between magnetic island and flux rope models, and can give misleading indications of the real axes of symmetry of the structure.

Moldwin, Mark B.↗